Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3809,-.5375,.9825;2.3215,-1.5192,1.2534;.7841,-.0808,2.1586;1.987,.5375,.3171;.3591,-1.1386,.0627;-.0781,-2.025,.3869;-.4441,-.5292,-.2299;.915,2.4215,-.0304;-.4324,2.4481,-1.9377;-1.6333,.1819,-.622;-1.7947,.8151,.1187;-.8792,-3.2053,.7805;-1.7657,-2.9515,.4171;-1.3797,.7413,-1.404;-.5836,-3.95,.2435;.2518,3.1116,-.1517;.7028,3.9366,.0567;-.7306,1.7763,-2.5702;.0901,1.2793,-2.7799;-1.7707,2.0085,1.3856;-1.3279,1.5295,2.0934;-1.0582,2.519,.9532;1.6125,.3452,-2.8732;1.9166,.4449,-1.9644;1.3148,-.5692,-2.9201;-3.1476,-2.2412,-.2941;-3.7627,-2.0687,.4253;-2.7708,-1.3705,-.5089; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2297068782 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.832e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3809,-.5375,.9825;2.3215,-1.5192,1.2534;.7841,-.0808,2.1586;1.987,.5375,.3171;.3591,-1.1386,.0627;-.0781,-2.025,.3869;-.4441,-.5292,-.2299;.915,2.4215,-.0304;-.4324,2.4481,-1.9377;-1.6333,.1819,-.622;-1.7947,.8151,.1187;-.8792,-3.2053,.7805;-1.7657,-2.9515,.4171;-1.3797,.7413,-1.404;-.5836,-3.95,.2435;.2518,3.1116,-.1517;.7028,3.9366,.0567;-.7306,1.7763,-2.5702;.0901,1.2793,-2.7799;-1.7707,2.0085,1.3856;-1.3279,1.5295,2.0934;-1.0582,2.519,.9532;1.6125,.3452,-2.8732;1.9166,.4449,-1.9644;1.3148,-.5692,-2.9201;-3.1476,-2.2412,-.2941;-3.7627,-2.0687,.4253;-2.7708,-1.3705,-.5089; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1282.0218 GEPOL Surface-area 946.7301 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31019666 933.22970688 -1867.53990354 -3153.53546209 1285.99555855 -0.08026934 -1862.79065884 928.48046218 2.00627879 56.000029116789 56.000029116789 112.000058233578 -59.244386979893 -5.079929911210 -64.324316891104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9131 -681.6196 -681.6173 -531.1023 -530.7036 -530.5890 -530.4988 -530.4818 -530.3732 -530.2468 -530.0742 -192.3218 -35.7372 -34.4778 -34.3536 -31.4331 -30.7353 -30.5649 -30.5109 -30.4170 -30.1265 -30.0380 -29.7097 -17.7720 -17.1319 -16.4733 -16.3647 -16.2314 -16.1797 -16.0624 -16.0013 -15.9265 -15.7921 -15.3388 -15.0471 -13.6537 -13.1106 -13.0682 -12.9477 -12.7709 -12.7329 -12.6968 -12.4402 -12.1983 -12.1068 -12.0936 -11.8441 -11.5962 -11.2134 -10.5390 -10.4535 -10.3452 -10.2861 -10.2265 -10.1050 -9.9418 2.6300 3.7409 3.9272 4.7557 4.8621 5.4034 5.9096 6.4544 6.7126 7.0085 7.4675 7.8241 8.1585 8.4477 8.6274 8.7109 9.0998 9.5862 9.9209 11.1192 11.5637 13.0036 14.0032 14.9426 21.7149 22.5016 22.6823 22.8467 23.1227 23.7781 24.0739 24.4613 24.8756 25.2174 25.3666 25.5274 25.6888 26.2066 26.3789 26.7540 26.9057 27.5046 27.7851 28.1416 28.3753 28.5113 29.0515 29.5383 29.6597 30.2376 30.3686 30.5984 30.8883 31.1169 31.4635 31.6094 31.9574 32.1519 32.5067 32.7001 32.9722 33.1868 33.6253 33.7870 34.0485 34.5031 34.6403 35.0679 35.4451 35.9759 36.3012 36.9090 37.0234 37.3569 37.7034 38.0574 38.6825 39.7892 41.3269 42.0496 42.3099 45.0662 45.7919 46.2316 46.9436 47.4923 47.6728 47.8722 47.9383 47.9661 48.0627 48.1165 48.1386 48.2405 48.2864 48.3664 48.4401 48.5104 48.6223 48.7712 48.8338 48.9284 49.0756 49.1792 49.2801 49.5406 49.6718 50.9464 51.3611 51.7113 51.9676 52.4437 52.8182 53.1603 53.6904 54.1959 54.8157 55.2599 56.8244 60.4858 65.3220 65.8176 66.4951 66.9628 67.0040 68.0306 68.3426 68.8235 69.5881 69.8888 71.8244 72.6776 73.0109 73.0750 73.6258 74.1355 74.2863 75.8773 76.5042 80.4674 82.4123 88.2940 88.7029 89.2182 270.1546 687.0535 688.8407 689.6449 692.5887 693.9323 694.5214 696.7392 699.2484 890.4243 891.1199 899.3766 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.720615 -0.389992 -0.398840 -0.404030 -0.823729 0.523192 0.526639 0.471593 0.452439 -0.933693 0.470567 -0.900461 0.473939 0.472790 0.476176 -0.867268 0.478936 -0.924536 0.457756 -0.903344 0.460690 0.462988 -0.877415 0.465620 0.468922 -0.895310 0.467383 0.468370 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2794 9.3900 9.3988 9.4040 8.8237 0.4768 0.4734 0.5284 0.5476 8.9337 0.5294 8.9005 0.5261 0.5272 0.5238 8.8673 0.5211 8.9245 0.5422 8.9033 0.5393 0.5370 8.8774 0.5344 0.5311 8.8953 0.5326 0.5316 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7206 -0.3900 -0.3988 -0.4040 -0.8237 0.5232 0.5266 0.4716 0.4524 -0.9337 0.4706 -0.9005 0.4739 0.4728 0.4762 -0.8673 0.4789 -0.9245 0.4578 -0.9033 0.4607 0.4630 -0.8774 0.4656 0.4689 -0.8953 0.4674 0.4684 3.6410 1.0096 1.0052 1.0027 1.8062 0.7467 0.7415 0.7797 0.8078 1.6698 0.8062 1.6736 0.8016 0.8072 0.7586 1.7164 0.7563 1.6293 0.8146 1.6482 0.7785 0.8063 1.6720 0.7843 0.7658 1.6590 0.7661 0.7954 3.6410 1.0096 1.0052 1.0027 1.8062 0.7467 0.7415 0.7797 0.8078 1.6698 0.8062 1.6736 0.8016 0.8072 0.7586 1.7164 0.7563 1.6293 0.8146 1.6482 0.7785 0.8063 1.6720 0.7843 0.7658 1.6590 0.7661 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9785 0.9558 0.8799 0.7637 0.4996 0.4797 0.2412 0.2511 0.7243 0.7239 0.6357 0.6172 0.1681 0.6337 0.7584 0.1666 0.1871 0.7553 0.1254 0.6753 0.1405 0.7650 0.6804 0.7411 0.7647 0.7677 0.6983 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011634973 -934.227201653133 -15.99773 15.08420 -0.91353 4.45037 -4.09749 0.35288 -11.22212 10.85921 -0.36292 1.04440 2.65465 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3843,-.5418,.9776;2.3274,-1.5225,1.2378;.802,-.0911,2.1601;1.9821,.5365,.3086;.3557,-1.1368,.0649;-.0791,-2.0237,.3865;-.4479,-.5267,-.2268;.9171,2.4275,-.0315;-.4332,2.4511,-1.9407;-1.6399,.1814,-.6233;-1.7998,.8174,.1156;-.8794,-3.206,.7806;-1.7661,-2.9554,.4163;-1.3846,.7401,-1.4052;-.5853,-3.953,.2469;.2526,3.1162,-.1506;.703,3.94,.0621;-.7285,1.7744,-2.569;.0926,1.2767,-2.7697;-1.7756,2.0075,1.3806;-1.3282,1.5348,2.0899;-1.0667,2.5236,.9485;1.617,.3416,-2.8677;1.9164,.4476,-1.9581;1.318,-.5726,-2.908;-3.1461,-2.2405,-.2942;-3.7625,-2.0671,.4243;-2.7682,-1.3697,-.5067; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2500584344 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.834e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3843,-.5418,.9776;2.3274,-1.5225,1.2378;.802,-.0911,2.1601;1.9821,.5365,.3086;.3557,-1.1368,.0649;-.0791,-2.0237,.3865;-.4479,-.5267,-.2268;.9171,2.4275,-.0315;-.4332,2.4511,-1.9407;-1.6399,.1814,-.6233;-1.7998,.8174,.1156;-.8794,-3.206,.7806;-1.7661,-2.9554,.4163;-1.3846,.7401,-1.4052;-.5853,-3.953,.2469;.2526,3.1162,-.1506;.703,3.94,.0621;-.7285,1.7744,-2.569;.0926,1.2767,-2.7697;-1.7756,2.0075,1.3806;-1.3282,1.5348,2.0899;-1.0667,2.5236,.9485;1.617,.3416,-2.8677;1.9164,.4476,-1.9581;1.318,-.5726,-2.908;-3.1461,-2.2405,-.2942;-3.7625,-2.0671,.4243;-2.7682,-1.3697,-.5067; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1976 GEPOL Volume 1281.7438 GEPOL Surface-area 946.7998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31038377 933.25005843 -1867.56044220 -3153.56675932 1286.00631712 -0.08025559 -1862.80388161 928.49349784 2.00626486 56.000034269178 56.000034269178 112.000068538356 -59.245844074092 -5.080091581134 -64.325935655225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9056 -681.6232 -681.6148 -531.1072 -530.7001 -530.5828 -530.4933 -530.4847 -530.3658 -530.2577 -530.0758 -192.3046 -35.7444 -34.4786 -34.3611 -31.4415 -30.7364 -30.5644 -30.5106 -30.4198 -30.1291 -30.0422 -29.7170 -17.7852 -17.1444 -16.4683 -16.3600 -16.2252 -16.1787 -16.0565 -15.9964 -15.9286 -15.7955 -15.3431 -15.0517 -13.6559 -13.1143 -13.0691 -12.9524 -12.7707 -12.7383 -12.6962 -12.4487 -12.2011 -12.1086 -12.0926 -11.8474 -11.5939 -11.2133 -10.5420 -10.4524 -10.3485 -10.2833 -10.2224 -10.1090 -9.9468 2.6310 3.7458 3.9278 4.7523 4.8667 5.4057 5.9094 6.4521 6.7231 7.0287 7.4765 7.8113 8.1639 8.4433 8.6327 8.7157 9.1155 9.5927 9.9009 11.1455 11.5754 13.0277 14.0151 14.9657 21.7134 22.5018 22.6820 22.8425 23.1196 23.7657 24.0836 24.4746 24.8661 25.2242 25.3740 25.5270 25.6927 26.2208 26.3885 26.7645 26.9075 27.5251 27.7939 28.1473 28.3913 28.5083 29.0553 29.5412 29.6745 30.2295 30.3772 30.5924 30.9027 31.1303 31.4625 31.6152 31.9638 32.1593 32.5012 32.6979 32.9675 33.1698 33.6340 33.7918 34.0302 34.5013 34.6517 35.0655 35.4437 35.9976 36.3020 36.8801 37.0446 37.3784 37.6656 38.0291 38.6259 39.8039 41.3566 42.0959 42.3141 45.0859 45.8584 46.2655 46.9446 47.4910 47.6813 47.8669 47.9392 47.9701 48.0637 48.1136 48.1391 48.2469 48.2878 48.3576 48.4476 48.5142 48.6223 48.7726 48.8884 48.9231 49.0659 49.1674 49.2779 49.5449 49.6831 50.9538 51.3691 51.7204 51.9607 52.4788 52.7982 53.1352 53.6936 54.2117 54.8181 55.2789 56.8337 60.5606 65.3654 65.8174 66.4956 67.0189 67.0753 67.9918 68.3392 68.8577 69.6093 69.9157 71.8703 72.6747 73.0172 73.0956 73.5859 74.1418 74.3090 75.8667 76.5003 80.4494 82.4451 88.3289 88.7730 89.2156 270.2284 687.0558 688.8638 689.6647 692.5772 693.9283 694.5194 696.7291 699.2268 890.4552 891.1336 899.3961 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.717997 -0.389268 -0.396830 -0.404818 -0.822466 0.523357 0.526665 0.471244 0.452435 -0.933801 0.470848 -0.900607 0.473848 0.472894 0.475961 -0.867317 0.478696 -0.924012 0.457525 -0.902824 0.461037 0.463049 -0.877818 0.465509 0.468776 -0.895776 0.467197 0.468500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2820 9.3893 9.3968 9.4048 8.8225 0.4766 0.4733 0.5288 0.5476 8.9338 0.5292 8.9006 0.5262 0.5271 0.5240 8.8673 0.5213 8.9240 0.5425 8.9028 0.5390 0.5370 8.8778 0.5345 0.5312 8.8958 0.5328 0.5315 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7180 -0.3893 -0.3968 -0.4048 -0.8225 0.5234 0.5267 0.4712 0.4524 -0.9338 0.4708 -0.9006 0.4738 0.4729 0.4760 -0.8673 0.4787 -0.9240 0.4575 -0.9028 0.4610 0.4630 -0.8778 0.4655 0.4688 -0.8958 0.4672 0.4685 3.6443 1.0104 1.0074 1.0015 1.8075 0.7467 0.7416 0.7800 0.8076 1.6703 0.8058 1.6732 0.8016 0.8070 0.7588 1.7158 0.7565 1.6296 0.8149 1.6491 0.7778 0.8062 1.6715 0.7848 0.7659 1.6583 0.7663 0.7954 3.6443 1.0104 1.0074 1.0015 1.8075 0.7467 0.7416 0.7800 0.8076 1.6703 0.8058 1.6732 0.8016 0.8070 0.7588 1.7158 0.7565 1.6296 0.8149 1.6491 0.7778 0.8062 1.6715 0.7848 0.7659 1.6583 0.7663 0.7954 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9795 0.9593 0.8776 0.7649 0.5002 0.4794 0.2406 0.2514 0.7249 0.7247 0.6350 0.6176 0.1685 0.6340 0.7586 0.1664 0.1866 0.7555 0.1250 0.6756 0.1405 0.7652 0.6808 0.7403 0.7648 0.7679 0.6976 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011631374 -934.227352087055 -16.04804 15.11670 -0.93135 4.50211 -4.12294 0.37917 -11.15323 10.82241 -0.33082 1.05859 2.69073 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3963,-.5535,.9634;2.3436,-1.5369,1.1902;.8555,-.1118,2.1645;1.9764,.5309,.2836;.3454,-1.1344,.0725;-.085,-2.0212,.3903;-.4562,-.523,-.2221;.917,2.446,-.032;-.4359,2.4544,-1.9463;-1.655,.1797,-.6233;-1.8118,.8199,.1139;-.8812,-3.2128,.7812;-1.7675,-2.9624,.4166;-1.3962,.7387,-1.4039;-.5918,-3.9621,.2492;.2522,3.1344,-.1483;.7029,3.9545,.0773;-.7258,1.7684,-2.5662;.0967,1.2707,-2.7534;-1.79,2.0102,1.3648;-1.3337,1.5495,2.077;-1.0881,2.5387,.9359;1.6277,.3325,-2.8467;1.9206,.4514,-1.9364;1.3272,-.5821,-2.8725;-3.1434,-2.2389,-.2966;-3.7616,-2.0633,.4204;-2.7614,-1.3682,-.5042; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.7581892886 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.845e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.091 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3963,-.5535,.9634;2.3436,-1.5369,1.1902;.8555,-.1118,2.1645;1.9764,.5309,.2836;.3454,-1.1344,.0725;-.085,-2.0212,.3903;-.4562,-.523,-.2221;.917,2.446,-.032;-.4359,2.4544,-1.9463;-1.655,.1797,-.6233;-1.8118,.8199,.1139;-.8812,-3.2128,.7812;-1.7675,-2.9624,.4166;-1.3962,.7387,-1.4039;-.5918,-3.9621,.2492;.2522,3.1344,-.1483;.7029,3.9545,.0773;-.7258,1.7684,-2.5662;.0967,1.2707,-2.7534;-1.79,2.0102,1.3648;-1.3337,1.5495,2.077;-1.0881,2.5387,.9359;1.6277,.3325,-2.8467;1.9206,.4514,-1.9364;1.3272,-.5821,-2.8725;-3.1434,-2.2389,-.2966;-3.7616,-2.0633,.4204;-2.7614,-1.3682,-.5042; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1280.9808 GEPOL Surface-area 947.6795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31041041 932.75818929 -1867.06859970 -3152.56011842 1285.49151872 -0.08032406 -1862.81750221 928.50709180 2.00625016 56.000039223319 56.000039223319 112.000078446637 -59.247429582471 -5.080178535081 -64.327608117551 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8942 -681.6285 -681.6124 -531.1177 -530.6939 -530.5704 -530.4879 -530.4819 -530.3543 -530.2788 -530.0853 -192.2923 -35.7507 -34.4744 -34.3716 -31.4574 -30.7348 -30.5580 -30.5041 -30.4226 -30.1353 -30.0468 -29.7279 -17.8159 -17.1730 -16.4561 -16.3475 -16.2109 -16.1748 -16.0427 -15.9815 -15.9272 -15.7997 -15.3457 -15.0564 -13.6523 -13.1225 -13.0675 -12.9556 -12.7701 -12.7497 -12.6916 -12.4644 -12.2072 -12.1113 -12.0860 -11.8539 -11.5904 -11.2129 -10.5489 -10.4500 -10.3521 -10.2768 -10.2122 -10.1173 -9.9564 2.6284 3.7520 3.9291 4.7390 4.8738 5.4057 5.9069 6.4404 6.7309 7.0694 7.4867 7.7816 8.1743 8.4318 8.6225 8.7199 9.1454 9.5995 9.8576 11.1750 11.5906 13.0563 14.0189 14.9812 21.7044 22.5134 22.6696 22.8333 23.1161 23.7436 24.1082 24.4958 24.8574 25.2256 25.3887 25.5326 25.7019 26.2468 26.4071 26.7769 26.9074 27.5563 27.8006 28.1804 28.4101 28.5025 29.0590 29.5548 29.7088 30.2117 30.3944 30.5812 30.9457 31.1825 31.4562 31.6373 31.9799 32.1749 32.4757 32.6878 32.9571 33.1464 33.6569 33.7904 33.9996 34.4862 34.6846 35.0617 35.4324 36.0342 36.2822 36.7896 37.0647 37.3988 37.5327 37.9551 38.5194 39.8287 41.4207 42.1840 42.3554 45.0776 45.9353 46.3172 46.9388 47.4956 47.7016 47.8545 47.9316 47.9701 48.0588 48.1064 48.1405 48.2522 48.2978 48.3422 48.4692 48.5249 48.6183 48.7780 48.9115 48.9587 49.0475 49.1373 49.2730 49.5593 49.7166 50.9875 51.3696 51.7351 51.9357 52.5563 52.7216 53.0781 53.6882 54.2435 54.8155 55.3281 56.8074 60.6594 65.4708 65.7689 66.4022 67.1459 67.1842 67.8974 68.2931 68.8732 69.6157 69.9313 71.9476 72.6742 73.0076 73.1388 73.5459 74.1440 74.2981 75.8614 76.4777 80.4339 82.4485 88.3341 88.8599 89.1899 270.3085 687.0518 688.9134 689.7051 692.5446 693.9057 694.4985 696.7140 699.1640 890.4741 891.1311 899.3784 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.715575 -0.388541 -0.393586 -0.406967 -0.820487 0.523718 0.526817 0.470465 0.452459 -0.934177 0.471547 -0.900984 0.473523 0.473035 0.475561 -0.867310 0.478327 -0.922865 0.457250 -0.901533 0.462034 0.463157 -0.879235 0.465280 0.468313 -0.896871 0.466709 0.468786 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2844 9.3885 9.3936 9.4070 8.8205 0.4763 0.4732 0.5295 0.5475 8.9342 0.5285 8.9010 0.5265 0.5270 0.5244 8.8673 0.5217 8.9229 0.5428 8.9015 0.5380 0.5368 8.8792 0.5347 0.5317 8.8969 0.5333 0.5312 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7156 -0.3885 -0.3936 -0.4070 -0.8205 0.5237 0.5268 0.4705 0.4525 -0.9342 0.4715 -0.9010 0.4735 0.4730 0.4756 -0.8673 0.4783 -0.9229 0.4572 -0.9015 0.4620 0.4632 -0.8792 0.4653 0.4683 -0.8969 0.4667 0.4688 3.6472 1.0111 1.0112 0.9986 1.8092 0.7469 0.7419 0.7804 0.8072 1.6713 0.8049 1.6724 0.8018 0.8066 0.7592 1.7145 0.7568 1.6304 0.8153 1.6515 0.7760 0.8059 1.6696 0.7863 0.7664 1.6570 0.7667 0.7955 3.6472 1.0111 1.0112 0.9986 1.8092 0.7469 0.7419 0.7804 0.8072 1.6713 0.8049 1.6724 0.8018 0.8066 0.7592 1.7145 0.7568 1.6304 0.8153 1.6515 0.7760 0.8059 1.6696 0.7863 0.7664 1.6570 0.7667 0.7955 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9804 0.9660 0.8717 0.7666 0.5014 0.4788 0.2393 0.2519 0.7269 0.7262 0.6329 0.6185 0.1698 0.6347 0.7591 0.1661 0.1854 0.7559 0.1239 0.6764 0.1400 0.7656 0.6817 0.7377 0.7653 0.7684 0.6958 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011614467 -934.227396676130 -16.21225 15.23651 -0.97573 4.64193 -4.19363 0.44830 -10.95513 10.70663 -0.24851 1.10217 2.80150 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3984,-.5534,.9609;2.3454,-1.5386,1.1837;.8611,-.1097,2.1631;1.9771,.531,.2796;.3435,-1.135,.0748;-.0859,-2.0225,.3921;-.4577,-.5239,-.2198;.9168,2.4503,-.0316;-.437,2.4534,-1.9462;-1.6553,.1797,-.6218;-1.8125,.8218,.114;-.8831,-3.2158,.781;-1.7685,-2.9641,.4151;-1.3957,.7363,-1.4038;-.5918,-3.9632,.247;.252,3.1388,-.1486;.7018,3.9591,.0784;-.7272,1.7677,-2.5661;.0952,1.2695,-2.7543;-1.7896,2.0121,1.363;-1.3358,1.549,2.075;-1.0852,2.5364,.9341;1.6282,.3319,-2.8405;1.9211,.4497,-1.93;1.3283,-.5827,-2.8676;-3.144,-2.2381,-.2977;-3.7611,-2.0631,.4201;-2.7615,-1.3674,-.5051; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.6864262003 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.844e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3984,-.5534,.9609;2.3454,-1.5386,1.1837;.8611,-.1097,2.1631;1.9771,.531,.2796;.3435,-1.135,.0748;-.0859,-2.0225,.3921;-.4577,-.5239,-.2198;.9168,2.4503,-.0316;-.437,2.4534,-1.9462;-1.6553,.1797,-.6218;-1.8125,.8218,.114;-.8831,-3.2158,.781;-1.7685,-2.9641,.4151;-1.3957,.7363,-1.4038;-.5918,-3.9632,.247;.252,3.1388,-.1486;.7018,3.9591,.0784;-.7272,1.7677,-2.5661;.0952,1.2695,-2.7543;-1.7896,2.0121,1.363;-1.3358,1.549,2.075;-1.0852,2.5364,.9341;1.6282,.3319,-2.8405;1.9211,.4497,-1.93;1.3283,-.5827,-2.8676;-3.144,-2.2381,-.2977;-3.7611,-2.0631,.4201;-2.7615,-1.3674,-.5051; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1977 GEPOL Volume 1280.8316 GEPOL Surface-area 947.7029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31041652 932.68642620 -1866.99684272 -3152.40962332 1285.41278060 -0.08028799 -1862.81531755 928.50490103 2.00625254 56.000039846138 56.000039846138 112.000079692276 -59.247184131937 -5.080139435924 -64.327323567861 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9027 -681.6217 -681.6140 -531.1455 -530.6876 -530.5648 -530.4798 -530.4741 -530.3471 -530.2862 -530.0964 -192.2996 -35.7499 -34.4762 -34.3708 -31.4627 -30.7335 -30.5543 -30.5030 -30.4210 -30.1389 -30.0468 -29.7276 -17.8224 -17.1804 -16.4565 -16.3455 -16.2079 -16.1778 -16.0429 -15.9843 -15.9273 -15.8020 -15.3462 -15.0579 -13.6476 -13.1233 -13.0679 -12.9531 -12.7699 -12.7511 -12.6914 -12.4656 -12.2083 -12.1119 -12.0856 -11.8546 -11.5923 -11.2134 -10.5500 -10.4490 -10.3502 -10.2764 -10.2093 -10.1209 -9.9580 2.6285 3.7519 3.9316 4.7378 4.8738 5.4052 5.9081 6.4394 6.7253 7.0734 7.4836 7.7895 8.1755 8.4344 8.6184 8.7158 9.1465 9.5974 9.8574 11.1735 11.5856 13.0466 14.0143 14.9706 21.7069 22.5112 22.6662 22.8359 23.1223 23.7425 24.1150 24.4964 24.8609 25.2232 25.3883 25.5316 25.7029 26.2472 26.4088 26.7749 26.9071 27.5484 27.7970 28.1891 28.4064 28.4983 29.0546 29.5592 29.7073 30.2163 30.3873 30.5873 30.9571 31.1860 31.4568 31.6406 31.9829 32.1778 32.4707 32.6829 32.9654 33.1492 33.6618 33.7835 34.0030 34.4836 34.6903 35.0610 35.4311 36.0326 36.2753 36.7806 37.0571 37.3899 37.5268 37.9454 38.5236 39.8278 41.4209 42.1945 42.3570 45.0828 45.9220 46.2937 46.9377 47.4996 47.7027 47.8564 47.9214 47.9649 48.0586 48.1056 48.1428 48.2506 48.3032 48.3425 48.4720 48.5251 48.6121 48.7791 48.9068 48.9372 49.0490 49.1335 49.2727 49.5629 49.7268 50.9972 51.3639 51.7329 51.9307 52.5612 52.7079 53.0816 53.6862 54.2424 54.8210 55.3272 56.8036 60.6333 65.4915 65.7672 66.3873 67.1484 67.1737 67.9289 68.2711 68.8617 69.6025 69.9234 71.9480 72.6894 73.0030 73.1425 73.5728 74.1348 74.2836 75.8626 76.4695 80.4452 82.4236 88.3317 88.8303 89.1862 270.2920 687.0522 688.9197 689.7149 692.5617 693.8995 694.4916 696.7120 699.1446 890.4713 891.1137 899.3727 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.716351 -0.388731 -0.393653 -0.406951 -0.820890 0.523752 0.526890 0.470482 0.452477 -0.934083 0.471525 -0.900970 0.473460 0.472987 0.475536 -0.867209 0.478332 -0.922880 0.457339 -0.901574 0.462083 0.463208 -0.879468 0.465254 0.468225 -0.896910 0.466635 0.468782 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2836 9.3887 9.3937 9.4070 8.8209 0.4762 0.4731 0.5295 0.5475 8.9341 0.5285 8.9010 0.5265 0.5270 0.5245 8.8672 0.5217 8.9229 0.5427 8.9016 0.5379 0.5368 8.8795 0.5347 0.5318 8.8969 0.5334 0.5312 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7164 -0.3887 -0.3937 -0.4070 -0.8209 0.5238 0.5269 0.4705 0.4525 -0.9341 0.4715 -0.9010 0.4735 0.4730 0.4755 -0.8672 0.4783 -0.9229 0.4573 -0.9016 0.4621 0.4632 -0.8795 0.4653 0.4682 -0.8969 0.4666 0.4688 3.6462 1.0109 1.0111 0.9989 1.8085 0.7470 0.7419 0.7803 0.8071 1.6715 0.8050 1.6724 0.8019 0.8066 0.7592 1.7145 0.7568 1.6304 0.8151 1.6515 0.7759 0.8059 1.6693 0.7866 0.7665 1.6569 0.7668 0.7956 3.6462 1.0109 1.0111 0.9989 1.8085 0.7470 0.7419 0.7803 0.8071 1.6715 0.8050 1.6724 0.8019 0.8066 0.7592 1.7145 0.7568 1.6304 0.8151 1.6515 0.7759 0.8059 1.6693 0.7866 0.7665 1.6569 0.7668 0.7956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9802 0.9660 0.8714 0.7661 0.5015 0.4787 0.2393 0.2519 0.7271 0.7263 0.6327 0.6186 0.1701 0.6348 0.7591 0.1660 0.1852 0.7559 0.1241 0.6764 0.1399 0.7656 0.6815 0.7372 0.7653 0.7685 0.6956 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 19 11 12 11 14 12 25 13 17 15 16 15 21 17 18 18 22 19 20 19 21 22 23 22 24 25 26 25 27 -0.011613732 -934.227398107554 -16.23041 15.25700 -0.97341 4.63669 -4.19284 0.44385 -10.92742 10.68259 -0.24483 1.09748 2.78958 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3984,-.5534,.9609;2.3454,-1.5386,1.1837;.8611,-.1097,2.1631;1.9771,.531,.2796;.3435,-1.135,.0748;-.0859,-2.0225,.3921;-.4577,-.5239,-.2198;.9168,2.4503,-.0316;-.437,2.4534,-1.9462;-1.6553,.1797,-.6218;-1.8125,.8218,.114;-.8831,-3.2158,.781;-1.7685,-2.9641,.4151;-1.3957,.7363,-1.4038;-.5918,-3.9632,.247;.252,3.1388,-.1486;.7018,3.9591,.0784;-.7272,1.7677,-2.5661;.0952,1.2695,-2.7543;-1.7896,2.0121,1.363;-1.3358,1.549,2.075;-1.0852,2.5364,.9341;1.6282,.3319,-2.8405;1.9211,.4497,-1.93;1.3283,-.5827,-2.8676;-3.144,-2.2381,-.2977;-3.7611,-2.0631,.4201;-2.7615,-1.3674,-.5051; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.6864262003 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.844e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3984,-.5534,.9609;2.3454,-1.5386,1.1837;.8611,-.1097,2.1631;1.9771,.531,.2796;.3435,-1.135,.0748;-.0859,-2.0225,.3921;-.4577,-.5239,-.2198;.9168,2.4503,-.0316;-.437,2.4534,-1.9462;-1.6553,.1797,-.6218;-1.8125,.8218,.114;-.8831,-3.2158,.781;-1.7685,-2.9641,.4151;-1.3957,.7363,-1.4038;-.5918,-3.9632,.247;.252,3.1388,-.1486;.7018,3.9591,.0784;-.7272,1.7677,-2.5661;.0952,1.2695,-2.7543;-1.7896,2.0121,1.363;-1.3358,1.549,2.075;-1.0852,2.5364,.9341;1.6282,.3319,-2.8405;1.9211,.4497,-1.93;1.3283,-.5827,-2.8676;-3.144,-2.2381,-.2977;-3.7611,-2.0631,.4201;-2.7615,-1.3674,-.5051; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1977 GEPOL Volume 1280.8316 GEPOL Surface-area 947.7029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31042373 932.68642620 -1866.99684993 -3152.40918924 1285.41233931 -0.08028261 -1862.81529228 928.50486855 2.00625258 56.000039820355 56.000039820355 112.000079640710 -59.247205179485 -5.080137775279 -64.327342954764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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